1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea

C18H26ClN3O3 — CID 2206816

IUPAC1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
SMILESCc1cc(O[C@@H](C)C(=O)NNC(=O)NC2CCCCC2)cc(C)c1Cl
InChIInChI=1S/C18H26ClN3O3/c1-11-9-15(10-12(2)16(11)19)25-13(3)17(23)21-22-18(24)20-14-7-5-4-6-8-14/h9-10,13-14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,24)/t13-/m0/s1
InChIKeyDOXSIDVKFDHXGF-ZDUSSCGKSA-N
MW367.88 g/mol
LogP3.39
Rot. Bonds4

About 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea

1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea (PubChem CID 2206816) has the molecular formula C18H26ClN3O3 and a molecular weight of 367.88 g/mol. Its IUPAC name is 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
PubChem CID2206816
Molecular FormulaC18H26ClN3O3
Molecular Weight367.88 g/mol
Exact Mass367.17
IUPAC Name1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea
SMILESCc1cc(O[C@@H](C)C(=O)NNC(=O)NC2CCCCC2)cc(C)c1Cl
InChIInChI=1S/C18H26ClN3O3/c1-11-9-15(10-12(2)16(11)19)25-13(3)17(23)21-22-18(24)20-14-7-5-4-6-8-14/h9-10,13-14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,24)/t13-/m0/s1
InChIKeyDOXSIDVKFDHXGF-ZDUSSCGKSA-N
XLogP3.39
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-(2-naphthalen-2-yloxypropanoylamino)urea
CID 4940226
2-(4-bromo-3,5-dimethylphenoxy)-N-cyclopentylpropanamide
CID 107723816
(2R)-2-(4-chloro-3,5-dimethylphenoxy)-N-(1-methylpiperidin-4-yl)propanamide
CID 95712610
2-(4-bromo-3-methylphenoxy)-N-cyclohexylpropanamide
CID 83133628
2-(4-bromo-3,5-dimethylphenoxy)-N-cyclopropylpropanamide
CID 103520360
1-[[(2R)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-methylthiourea
CID 40646235
(2R)-2-(4-chlorophenoxy)-N-(cyclohexylcarbamoyl)propanamide
CID 7816268
2-(4-chloro-2-methylphenoxy)-N-cycloheptylpropanamide
CID 2932831
N-cyclododecyl-2-(3-methylphenoxy)propanamide
CID 3912808
N-cyclooctyl-2-(3-methylphenoxy)propanamide
CID 2976571
(2R)-N-cyclopentyl-2-(3,4-dichlorophenoxy)propanamide
CID 2706554
1-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-3-(2,4-difluorophenyl)urea
CID 2954215

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea?
The IUPAC name of 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea (CID 2206816) is 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea.
What is the SMILES notation for 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea?
The canonical SMILES for 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea is Cc1cc(O[C@@H](C)C(=O)NNC(=O)NC2CCCCC2)cc(C)c1Cl.
What is the InChIKey of 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea?
The InChIKey is DOXSIDVKFDHXGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-11-9-15(10-12(2)16(11)19)25-13(3)17(23)21-22-18(24)20-14-7-5-4-6-8-14/h9-10,13-14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,24)/t13-/m0/s1.
What are the key properties of 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea?
1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea has a molecular weight of 367.88 g/mol, XLogP of 3.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]-3-cyclohexylurea is sourced from PubChem (CID 2206816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).